2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one

C19H29N3OS — CID 21314696

IUPAC2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one
SMILESCC(C)N1C(=O)N(C(C)C)C(c2ccccc2)S/C1=N\C(C)(C)C
InChIInChI=1S/C19H29N3OS/c1-13(2)21-16(15-11-9-8-10-12-15)24-17(20-19(5,6)7)22(14(3)4)18(21)23/h8-14,16H,1-7H3/b20-17-
InChIKeyDNFFBEBPIKCEKA-JZJYNLBNSA-N
MW347.53 g/mol
LogP5.13
Rot. Bonds3

About 2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one

2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one (PubChem CID 21314696) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one
PubChem CID21314696
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one
SMILESCC(C)N1C(=O)N(C(C)C)C(c2ccccc2)S/C1=N\C(C)(C)C
InChIInChI=1S/C19H29N3OS/c1-13(2)21-16(15-11-9-8-10-12-15)24-17(20-19(5,6)7)22(14(3)4)18(21)23/h8-14,16H,1-7H3/b20-17-
InChIKeyDNFFBEBPIKCEKA-JZJYNLBNSA-N
XLogP5.13
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one?
The IUPAC name of 2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one (CID 21314696) is 2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one is CC(C)N1C(=O)N(C(C)C)C(c2ccccc2)S/C1=N\C(C)(C)C.
What is the InChIKey of 2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one?
The InChIKey is DNFFBEBPIKCEKA-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-13(2)21-16(15-11-9-8-10-12-15)24-17(20-19(5,6)7)22(14(3)4)18(21)23/h8-14,16H,1-7H3/b20-17-.
What are the key properties of 2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one?
2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one has a molecular weight of 347.53 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylimino-6-phenyl-3,5-di(propan-2-yl)-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 21314696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).